Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer
Abstract Hydrogen has emerged as a promising energy source for low-carbon and sustainable mobility purposes. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction (ORR) within fuel cells. The complex nature of the ORR and the pr...
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| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-12-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01460-x |
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| _version_ | 1849723852251201536 |
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| author | Cono Di Paola Evgeny Plekhanov Michal Krompiec Chandan Kumar Emanuele Marsili Fengmin Du Daniel Weber Jasper Simon Krauser Elvira Shishenina David Muñoz Ramo |
| author_facet | Cono Di Paola Evgeny Plekhanov Michal Krompiec Chandan Kumar Emanuele Marsili Fengmin Du Daniel Weber Jasper Simon Krauser Elvira Shishenina David Muñoz Ramo |
| author_sort | Cono Di Paola |
| collection | DOAJ |
| description | Abstract Hydrogen has emerged as a promising energy source for low-carbon and sustainable mobility purposes. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction (ORR) within fuel cells. The complex nature of the ORR and the presence of strong electronic correlations present challenges to atomistic modelling using classical computers. This scenario opens new avenues for the implementation of novel quantum computing workflows. Here, we present a state-of-the-art study that combines classical and quantum computational approaches to investigate ORR on platinum-based surfaces. Our research demonstrates, for the first time, the feasibility of implementing this workflow on the H1-series trapped-ion quantum computer and identify the challenges of the quantum chemistry modelling of this reaction. The results highlight the great potentiality of quantum computers in solving notoriously difficult systems with strongly correlated electronic structures and suggest platinum/cobalt as ideal candidate for showcasing quantum advantage in future applications. |
| format | Article |
| id | doaj-art-13c2c3817de947e2a05b71e9df2a3db6 |
| institution | DOAJ |
| issn | 2057-3960 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-13c2c3817de947e2a05b71e9df2a3db62025-08-20T03:10:54ZengNature Portfolionpj Computational Materials2057-39602024-12-0110111010.1038/s41524-024-01460-xPlatinum-based catalysts for oxygen reduction reaction simulated with a quantum computerCono Di Paola0Evgeny Plekhanov1Michal Krompiec2Chandan Kumar3Emanuele Marsili4Fengmin Du5Daniel Weber6Jasper Simon Krauser7Elvira Shishenina8David Muñoz Ramo9QuantinuumQuantinuumQuantinuumBMW GroupAirbus, Central Research & TechnologyBMW GroupAerostack GmbHAirbus, Central Research & TechnologyBMW GroupQuantinuumAbstract Hydrogen has emerged as a promising energy source for low-carbon and sustainable mobility purposes. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction (ORR) within fuel cells. The complex nature of the ORR and the presence of strong electronic correlations present challenges to atomistic modelling using classical computers. This scenario opens new avenues for the implementation of novel quantum computing workflows. Here, we present a state-of-the-art study that combines classical and quantum computational approaches to investigate ORR on platinum-based surfaces. Our research demonstrates, for the first time, the feasibility of implementing this workflow on the H1-series trapped-ion quantum computer and identify the challenges of the quantum chemistry modelling of this reaction. The results highlight the great potentiality of quantum computers in solving notoriously difficult systems with strongly correlated electronic structures and suggest platinum/cobalt as ideal candidate for showcasing quantum advantage in future applications.https://doi.org/10.1038/s41524-024-01460-x |
| spellingShingle | Cono Di Paola Evgeny Plekhanov Michal Krompiec Chandan Kumar Emanuele Marsili Fengmin Du Daniel Weber Jasper Simon Krauser Elvira Shishenina David Muñoz Ramo Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer npj Computational Materials |
| title | Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer |
| title_full | Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer |
| title_fullStr | Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer |
| title_full_unstemmed | Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer |
| title_short | Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer |
| title_sort | platinum based catalysts for oxygen reduction reaction simulated with a quantum computer |
| url | https://doi.org/10.1038/s41524-024-01460-x |
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